Fourier transform infrared observation of the nu3(sigmau) vibration of NiC3Ni in solid Ar

The Fourier transform infrared spectrum of linear NiC(3)Ni was observed by trapping the vapor produced from the dual ablation of nickel and carbon rods with Nd:YAG (yttrium aluminum garnet) lasers in solid Ar at approximately 10 K. Measurements of (13)C isotopic shifts have enabled the identification of the nu(3)(sigma(u)) vibrational fundamental at 1950.8+/-0.2 cm(-1), an asymmetric carbon stretching mode. Experimental results are in good agreement with the predictions of density functional theory at the B3LYP6-311G(*) level. Theoretical results suggest that the molecule is slightly floppy. Although other nickel carbide clusters have been studied theoretically or observed by photoelectron spectroscopy or mass spectrometry, this is the first report on the structure of NiC(3)Ni and its vibrational spectrum.